Indexed by:
Abstract:
The adsorption of ethylene on FeO(100) surface has been studied with a periodic slab model by PW91 of GGA within the framework of the density functional theory. The calculated results indicated that ethylene adsorption on the surface hollow site forming double or bonds was the most favorable structure with the predicted adsorption energy of 86.8 kJ/mol. The analysis of density of states, charge population, orbitals, and vibrational frequencies before and after the adsorption showed that Fe 3d electrons donated to the anti-bonding pi orbital of ethylene and the adsorbed ethylene rehybridized from sp(2) to sp(3) partly.
Keyword:
Reprint 's Address:
Email:
Version:
Source :
CHINESE JOURNAL OF CATALYSIS
ISSN: 0253-9837
CN: 21-1601/O6
Year: 2009
Issue: 6
Volume: 30
Page: 560-564
0 . 7 8 6
JCR@2009
1 5 . 7 0 0
JCR@2023
ESI Discipline: CHEMISTRY;
JCR Journal Grade:3
CAS Journal Grade:1
Cited Count:
SCOPUS Cited Count:
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 2
Affiliated Colleges: